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Flavour and Fragrance Models: Kovats Indices

Apr 25, 2018

Flavour and Fragrance Models: Kovats Indices

Apr 25, 2018

Odour type is an important property for the Flavour industry. It has been observed that compounds with a similar volatility may have similar odour profiles. Kovats Indices (Gas Chromatography peaks) are routinely used within the industry to identify compound volatility.

Data

We provide 2 models to predict the retention indices for OV101 and C20M columns. Models were generated from literature data for Human odorants, which included experimental and estimated data generated from Professor Terry Acree and Heinrich Arn (College of Agriculture and Life Sciences at Cornell University, NY, USA.)

Data sets comprise 738 odorants for OV101 and 540 odorants for C20M gathered from articles published since 1984. The models were built using StarDrop’s Auto-Modeller module with the default settings (split 70:15:15% using clustering) using the StarDrop fingerprint as descriptors. Further details regarding the dataset are available at; http://www.flavornet.org/index.html and data at: http://www.flavornet.org/flavornet.html.

Results

The best performing models for these two chromatographic methods are both Gaussian Process models.

C20M model

OV101 Model

Using the Kovats Indices Models

The models can be downloaded for use within StarDrop from the following links:

Kovats_Indices_C20M.aim

Kovats_Indices_OV101.aim

To use these within StarDrop, download and save these files in a convenient place. Load them into StarDrop using the  button on the Models tab. Alternatively, the directory in which the model files have been saved can be added to the paths from which models are automatically loaded when StarDrop starts by selecting the File->Preference menu option and adding the directory under Models in the File Locations tab.